#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302412.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302412
loop_
_publ_author_name
'Zhongjian Zhang'
'Xiaoping Xu'
'Wenyi Li'
'Yingming Yao'
'Yong Zhang'
'Qi Shen'
'Yunjie Luo'
_publ_section_title
;
Synthesis of Rare-Earth Metal Amides Bearing an Imidazolidine-Bridged
Bis(phenolato) Ligand and Their Application in the Polymerization
of l-Lactide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5715
_journal_page_last               5724
_journal_paper_doi               10.1021/ic802177y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C43 H76 N3 O3 Si2 Yb, C7 H8'
_chemical_formula_sum            'C50 H84 N3 O3 Si2 Yb'
_chemical_formula_weight         1004.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.367(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5090(18)
_cell_length_b                   32.814(4)
_cell_length_c                   12.0587(15)
_cell_measurement_reflns_used    15869
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     5346.5(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            46446
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.609
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9757
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0256P)²+17.1628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                8374
_reflns_number_total             9757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802177y_si_001_5.cif
_cod_data_source_block           complex5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302412
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.596966(18) 0.639876(7) 0.80888(2) 0.02605(9) Uani 1 1 d . . .
Si1 Si 0.81107(13) 0.69087(6) 0.86033(19) 0.0471(5) Uani 1 1 d . . .
Si2 Si 0.81252(13) 0.63964(6) 1.06471(18) 0.0462(5) Uani 1 1 d . . .
O1 O 0.5183(3) 0.65948(11) 0.6304(3) 0.0306(9) Uani 1 1 d . . .
O2 O 0.5280(3) 0.58630(12) 0.8405(3) 0.0316(9) Uani 1 1 d . . .
O3 O 0.6794(3) 0.59284(13) 0.7249(4) 0.0422(11) Uani 1 1 d . . .
N1 N 0.5211(3) 0.70729(13) 0.8241(4) 0.0263(10) Uani 1 1 d . . .
N2 N 0.5148(3) 0.66058(14) 0.9497(4) 0.0277(10) Uani 1 1 d . . .
N3 N 0.7505(3) 0.65917(15) 0.9243(5) 0.0355(12) Uani 1 1 d . . .
C1 C 0.4445(4) 0.68354(17) 0.5620(5) 0.0271(12) Uani 1 1 d . . .
C2 C 0.3889(4) 0.67360(17) 0.4410(5) 0.0294(13) Uani 1 1 d . . .
C3 C 0.3080(4) 0.69809(18) 0.3779(5) 0.0332(14) Uani 1 1 d . . .
H3 H 0.2709 0.6912 0.2984 0.040 Uiso 1 1 calc R . .
C4 C 0.2789(4) 0.73214(17) 0.4257(5) 0.0303(13) Uani 1 1 d . . .
C5 C 0.3385(4) 0.74272(16) 0.5409(5) 0.0282(13) Uani 1 1 d . . .
H5 H 0.3231 0.7664 0.5746 0.034 Uiso 1 1 calc R . .
C6 C 0.4199(4) 0.71983(17) 0.6084(5) 0.0277(12) Uani 1 1 d . . .
C7 C 0.4460(4) 0.57504(17) 0.8582(5) 0.0289(13) Uani 1 1 d . . .
C8 C 0.3949(4) 0.53807(16) 0.8107(5) 0.0290(13) Uani 1 1 d . . .
C9 C 0.3043(4) 0.53078(18) 0.8213(5) 0.0348(14) Uani 1 1 d . . .
H9 H 0.2698 0.5070 0.7861 0.042 Uiso 1 1 calc R . .
C10 C 0.2609(4) 0.55650(17) 0.8810(5) 0.0309(13) Uani 1 1 d . . .
C11 C 0.3166(4) 0.59027(17) 0.9353(5) 0.0310(13) Uani 1 1 d . . .
H11 H 0.2914 0.6080 0.9785 0.037 Uiso 1 1 calc R . .
C12 C 0.4075(4) 0.59883(16) 0.9285(5) 0.0269(12) Uani 1 1 d . . .
C13 C 0.4824(4) 0.73701(17) 0.7289(5) 0.0324(13) Uani 1 1 d . . .
H13A H 0.5382 0.7518 0.7207 0.039 Uiso 1 1 calc R . .
H13B H 0.4424 0.7568 0.7526 0.039 Uiso 1 1 calc R . .
C14 C 0.4465(4) 0.68265(17) 0.8470(5) 0.0276(12) Uani 1 1 d . . .
H14A H 0.4114 0.6645 0.7804 0.033 Uiso 1 1 calc R . .
H14B H 0.3989 0.6992 0.8676 0.033 Uiso 1 1 calc R . .
C15 C 0.5747(4) 0.72704(17) 0.9419(5) 0.0319(13) Uani 1 1 d . . .
H15A H 0.5420 0.7523 0.9507 0.038 Uiso 1 1 calc R . .
H15B H 0.6437 0.7329 0.9528 0.038 Uiso 1 1 calc R . .
C16 C 0.5676(4) 0.69418(17) 1.0288(5) 0.0331(14) Uani 1 1 d . . .
H16A H 0.6335 0.6855 1.0820 0.040 Uiso 1 1 calc R . .
H16B H 0.5303 0.7041 1.0767 0.040 Uiso 1 1 calc R . .
C17 C 0.4675(4) 0.63251(17) 1.0065(5) 0.0329(13) Uani 1 1 d . . .
H17A H 0.4241 0.6483 1.0364 0.039 Uiso 1 1 calc R . .
H17B H 0.5190 0.6202 1.0754 0.039 Uiso 1 1 calc R . .
C18 C 0.4183(5) 0.63826(18) 0.3775(5) 0.0381(15) Uani 1 1 d . . .
C19 C 0.3479(6) 0.6330(2) 0.2490(6) 0.055(2) Uani 1 1 d . . .
H19A H 0.2817 0.6275 0.2474 0.083 Uiso 1 1 calc R . .
H19B H 0.3699 0.6105 0.2129 0.083 Uiso 1 1 calc R . .
H19C H 0.3471 0.6578 0.2048 0.083 Uiso 1 1 calc R . .
C20 C 0.5216(5) 0.64713(19) 0.3753(6) 0.0453(17) Uani 1 1 d . . .
H20A H 0.5180 0.6703 0.3239 0.068 Uiso 1 1 calc R . .
H20B H 0.5452 0.6235 0.3453 0.068 Uiso 1 1 calc R . .
H20C H 0.5669 0.6532 0.4553 0.068 Uiso 1 1 calc R . .
C21 C 0.4171(5) 0.59801(19) 0.4410(6) 0.0461(17) Uani 1 1 d . . .
H21A H 0.4579 0.6005 0.5247 0.069 Uiso 1 1 calc R . .
H21B H 0.4429 0.5764 0.4056 0.069 Uiso 1 1 calc R . .
H21C H 0.3497 0.5916 0.4330 0.069 Uiso 1 1 calc R . .
C22 C 0.1833(4) 0.75508(19) 0.3548(5) 0.0357(14) Uani 1 1 d . . .
C23 C 0.0967(5) 0.7310(2) 0.3645(7) 0.061(2) Uani 1 1 d . . .
H23A H 0.0937 0.7044 0.3279 0.091 Uiso 1 1 calc R . .
H23B H 0.0355 0.7456 0.3240 0.091 Uiso 1 1 calc R . .
H23C H 0.1059 0.7276 0.4477 0.091 Uiso 1 1 calc R . .
C24 C 0.1702(6) 0.7586(3) 0.2237(6) 0.063(2) Uani 1 1 d . . .
H24A H 0.2272 0.7722 0.2170 0.094 Uiso 1 1 calc R . .
H24B H 0.1109 0.7741 0.1816 0.094 Uiso 1 1 calc R . .
H24C H 0.1642 0.7315 0.1892 0.094 Uiso 1 1 calc R . .
C25 C 0.1817(5) 0.7981(2) 0.4012(7) 0.0534(19) Uani 1 1 d . . .
H25A H 0.1836 0.7968 0.4824 0.080 Uiso 1 1 calc R . .
H25B H 0.1217 0.8118 0.3514 0.080 Uiso 1 1 calc R . .
H25C H 0.2389 0.8130 0.3995 0.080 Uiso 1 1 calc R . .
C26 C 0.4423(5) 0.50558(17) 0.7560(5) 0.0368(15) Uani 1 1 d . . .
C27 C 0.3771(6) 0.46746(19) 0.7163(7) 0.058(2) Uani 1 1 d . . .
H27A H 0.3119 0.4753 0.6620 0.087 Uiso 1 1 calc R . .
H27B H 0.3715 0.4542 0.7855 0.087 Uiso 1 1 calc R . .
H27C H 0.4068 0.4488 0.6765 0.087 Uiso 1 1 calc R . .
C28 C 0.5396(5) 0.4920(2) 0.8511(6) 0.0513(19) Uani 1 1 d . . .
H28A H 0.5762 0.4753 0.8147 0.077 Uiso 1 1 calc R . .
H28B H 0.5259 0.4762 0.9114 0.077 Uiso 1 1 calc R . .
H28C H 0.5786 0.5157 0.8877 0.077 Uiso 1 1 calc R . .
C29 C 0.4590(5) 0.52175(19) 0.6462(6) 0.0449(17) Uani 1 1 d . . .
H29A H 0.4877 0.5005 0.6132 0.067 Uiso 1 1 calc R . .
H29B H 0.5037 0.5449 0.6684 0.067 Uiso 1 1 calc R . .
H29C H 0.3962 0.5302 0.5871 0.067 Uiso 1 1 calc R . .
C30 C 0.1598(5) 0.54770(19) 0.8898(6) 0.0419(16) Uani 1 1 d D . .
C31 C 0.0983(10) 0.5871(4) 0.8699(13) 0.073(4) Uiso 0.65 1 d P . .
C31' C 0.080(2) 0.5742(9) 0.800(3) 0.079(8) Uiso 0.35 1 d P . .
C32 C 0.1758(11) 0.5305(5) 1.0129(13) 0.081(4) Uiso 0.65 1 d P . .
C32' C 0.157(2) 0.5627(9) 1.0099(19) 0.090(9) Uiso 0.35 1 d PD . .
C33 C 0.1004(10) 0.5164(4) 0.7961(12) 0.077(4) Uiso 0.65 1 d PD . .
C33' C 0.144(2) 0.5018(8) 0.908(2) 0.079(7) Uiso 0.35 1 d P . .
C34 C 0.7248(6) 0.7130(3) 0.7181(8) 0.072(3) Uani 1 1 d . . .
H34A H 0.6816 0.6918 0.6710 0.108 Uiso 1 1 calc R . .
H34B H 0.7626 0.7246 0.6739 0.108 Uiso 1 1 calc R . .
H34C H 0.6853 0.7342 0.7353 0.108 Uiso 1 1 calc R . .
C35 C 0.9085(6) 0.6650(3) 0.8184(9) 0.080(3) Uani 1 1 d . . .
H35A H 0.9646 0.6584 0.8899 0.120 Uiso 1 1 calc R . .
H35B H 0.9297 0.6830 0.7685 0.120 Uiso 1 1 calc R . .
H35C H 0.8817 0.6401 0.7751 0.120 Uiso 1 1 calc R . .
C36 C 0.8728(7) 0.7355(3) 0.9555(9) 0.088(3) Uani 1 1 d . . .
H36A H 0.8243 0.7507 0.9767 0.131 Uiso 1 1 calc R . .
H36B H 0.9013 0.7530 0.9116 0.131 Uiso 1 1 calc R . .
H36C H 0.9246 0.7259 1.0272 0.131 Uiso 1 1 calc R . .
C37 C 0.8429(6) 0.6786(3) 1.1888(7) 0.074(3) Uani 1 1 d . . .
H37A H 0.8868 0.6991 1.1775 0.111 Uiso 1 1 calc R . .
H37B H 0.8750 0.6652 1.2648 0.111 Uiso 1 1 calc R . .
H37C H 0.7823 0.6915 1.1876 0.111 Uiso 1 1 calc R . .
C38 C 0.9346(6) 0.6153(3) 1.0860(8) 0.086(3) Uani 1 1 d . . .
H38A H 0.9263 0.5959 1.0224 0.129 Uiso 1 1 calc R . .
H38B H 0.9590 0.6013 1.1621 0.129 Uiso 1 1 calc R . .
H38C H 0.9816 0.6361 1.0845 0.129 Uiso 1 1 calc R . .
C39 C 0.7364(5) 0.5993(2) 1.1014(7) 0.056(2) Uani 1 1 d . . .
H39A H 0.6801 0.6119 1.1130 0.085 Uiso 1 1 calc R . .
H39B H 0.7765 0.5853 1.1737 0.085 Uiso 1 1 calc R . .
H39C H 0.7131 0.5799 1.0363 0.085 Uiso 1 1 calc R . .
C40 C 0.7381(6) 0.5614(2) 0.8027(7) 0.068(2) Uani 1 1 d . . .
H40A H 0.6995 0.5469 0.8422 0.081 Uiso 1 1 calc R . .
H40B H 0.7971 0.5730 0.8636 0.081 Uiso 1 1 calc R . .
C41 C 0.7663(8) 0.5332(3) 0.7226(9) 0.094(3) Uani 1 1 d . . .
H41A H 0.8311 0.5209 0.7652 0.112 Uiso 1 1 calc R . .
H41B H 0.7172 0.5115 0.6928 0.112 Uiso 1 1 calc R . .
C42 C 0.7694(8) 0.5584(3) 0.6259(8) 0.098(4) Uani 1 1 d . . .
H42A H 0.7525 0.5425 0.5524 0.118 Uiso 1 1 calc R . .
H42B H 0.8354 0.5703 0.6448 0.118 Uiso 1 1 calc R . .
C43 C 0.6943(6) 0.5909(3) 0.6135(7) 0.069(2) Uani 1 1 d . . .
H43A H 0.7182 0.6171 0.5960 0.083 Uiso 1 1 calc R . .
H43B H 0.6321 0.5842 0.5486 0.083 Uiso 1 1 calc R . .
C44 C 0.1286(8) 0.6091(3) 0.5393(9) 0.087(3) Uiso 1 1 d . . .
C45 C 0.1348(10) 0.5697(4) 0.4996(11) 0.122(4) Uiso 1 1 d . . .
H45 H 0.1959 0.5574 0.5096 0.146 Uiso 1 1 calc R . .
C46 C 0.0439(12) 0.5494(5) 0.4434(14) 0.161(6) Uiso 1 1 d . . .
H46 H 0.0427 0.5228 0.4143 0.193 Uiso 1 1 calc R . .
C47 C -0.0430(10) 0.5690(4) 0.4315(11) 0.122(4) Uiso 1 1 d D . .
H47 H -0.1018 0.5546 0.3913 0.146 Uiso 1 1 calc R . .
C48 C -0.0536(10) 0.6070(4) 0.4714(12) 0.143(5) Uiso 1 1 d D . .
H48 H -0.1146 0.6187 0.4643 0.172 Uiso 1 1 calc R . .
C49 C 0.0392(8) 0.6264(4) 0.5251(10) 0.107(4) Uiso 1 1 d D . .
H49 H 0.0394 0.6532 0.5530 0.128 Uiso 1 1 calc R . .
C50 C 0.2228(8) 0.6305(3) 0.6011(10) 0.101(3) Uiso 1 1 d . . .
H50A H 0.2775 0.6117 0.6158 0.151 Uiso 1 1 calc R . .
H50B H 0.2233 0.6412 0.6763 0.151 Uiso 1 1 calc R . .
H50C H 0.2297 0.6528 0.5519 0.151 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Yb1 O1 108.44(15) . . ?
O2 Yb1 N3 123.22(17) . . ?
O1 Yb1 N3 125.81(17) . . ?
O2 Yb1 O3 83.28(15) . . ?
O1 Yb1 O3 86.21(14) . . ?
N3 Yb1 O3 84.74(17) . . ?
O2 Yb1 N2 74.35(14) . . ?
O1 Yb1 N2 113.02(14) . . ?
N3 Yb1 N2 96.51(16) . . ?
O3 Yb1 N2 154.05(15) . . ?
O2 Yb1 N1 117.96(14) . . ?
O1 Yb1 N1 73.75(14) . . ?
N3 Yb1 N1 93.93(16) . . ?
O3 Yb1 N1 154.28(15) . . ?
N2 Yb1 N1 51.65(15) . . ?
O2 Yb1 C14 86.45(15) . . ?
O1 Yb1 C14 81.39(15) . . ?
N3 Yb1 C14 114.72(17) . . ?
O3 Yb1 C14 160.52(16) . . ?
N2 Yb1 C14 31.76(15) . . ?
N1 Yb1 C14 31.53(15) . . ?
O2 Yb1 Si1 146.91(11) . . ?
O1 Yb1 Si1 98.85(11) . . ?
N3 Yb1 Si1 26.98(13) . . ?
O3 Yb1 Si1 80.18(12) . . ?
N2 Yb1 Si1 112.01(11) . . ?
N1 Yb1 Si1 87.04(11) . . ?
C14 Yb1 Si1 116.47(12) . . ?
O2 Yb1 Si2 99.67(11) . . ?
O1 Yb1 Si2 150.04(11) . . ?
N3 Yb1 Si2 24.33(13) . . ?
O3 Yb1 Si2 87.00(11) . . ?
N2 Yb1 Si2 84.03(11) . . ?
N1 Yb1 Si2 102.26(10) . . ?
C14 Yb1 Si2 111.09(12) . . ?
Si1 Yb1 Si2 51.21(5) . . ?
N3 Si1 C34 111.6(3) . . ?
N3 Si1 C35 114.1(3) . . ?
C34 Si1 C35 104.4(4) . . ?
N3 Si1 C36 114.0(3) . . ?
C34 Si1 C36 105.6(4) . . ?
C35 Si1 C36 106.3(4) . . ?
N3 Si1 Yb1 36.42(17) . . ?
C34 Si1 Yb1 76.1(2) . . ?
C35 Si1 Yb1 117.4(3) . . ?
C36 Si1 Yb1 134.5(3) . . ?
N3 Si2 C38 115.0(3) . . ?
N3 Si2 C39 110.6(3) . . ?
C38 Si2 C39 106.0(4) . . ?
N3 Si2 C37 114.3(3) . . ?
C38 Si2 C37 104.1(4) . . ?
C39 Si2 C37 106.1(4) . . ?
N3 Si2 Yb1 32.40(16) . . ?
C38 Si2 Yb1 128.2(3) . . ?
C39 Si2 Yb1 78.2(2) . . ?
C37 Si2 Yb1 124.8(3) . . ?
C1 O1 Yb1 144.0(3) . . ?
C7 O2 Yb1 139.7(3) . . ?
C43 O3 C40 108.7(5) . . ?
C43 O3 Yb1 133.9(4) . . ?
C40 O3 Yb1 117.0(4) . . ?
C13 N1 C14 114.9(4) . . ?
C13 N1 C15 112.1(4) . . ?
C14 N1 C15 103.0(4) . . ?
C13 N1 Yb1 126.0(3) . . ?
C14 N1 Yb1 84.3(3) . . ?
C15 N1 Yb1 111.2(3) . . ?
C17 N2 C14 114.8(4) . . ?
C17 N2 C16 113.0(4) . . ?
C14 N2 C16 102.1(4) . . ?
C17 N2 Yb1 124.7(3) . . ?
C14 N2 Yb1 84.4(3) . . ?
C16 N2 Yb1 112.2(3) . . ?
Si1 N3 Si2 119.8(3) . . ?
Si1 N3 Yb1 116.6(3) . . ?
Si2 N3 Yb1 123.3(3) . . ?
O1 C1 C6 120.8(5) . . ?
O1 C1 C2 121.5(5) . . ?
C6 C1 C2 117.8(5) . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 C18 119.7(5) . . ?
C1 C2 C18 121.8(5) . . ?
C4 C3 C2 123.9(5) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C5 C4 C3 116.3(5) . . ?
C5 C4 C22 122.9(5) . . ?
C3 C4 C22 120.8(5) . . ?
C6 C5 C4 122.6(5) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 C13 116.5(5) . . ?
C1 C6 C13 122.9(5) . . ?
O2 C7 C12 121.0(5) . . ?
O2 C7 C8 122.2(5) . . ?
C12 C7 C8 116.8(5) . . ?
C9 C8 C7 118.7(5) . . ?
C9 C8 C26 120.4(5) . . ?
C7 C8 C26 120.8(5) . . ?
C8 C9 C10 124.2(6) . . ?
C8 C9 H9 117.9 . . ?
C10 C9 H9 117.9 . . ?
C11 C10 C9 115.5(5) . . ?
C11 C10 C30 121.6(5) . . ?
C9 C10 C30 122.8(5) . . ?
C12 C11 C10 122.6(5) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C7 121.3(5) . . ?
C11 C12 C17 117.3(5) . . ?
C7 C12 C17 121.2(5) . . ?
N1 C13 C6 115.6(5) . . ?
N1 C13 H13A 108.4 . . ?
C6 C13 H13A 108.4 . . ?
N1 C13 H13B 108.4 . . ?
C6 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
N1 C14 N2 96.5(4) . . ?
N1 C14 Yb1 64.2(3) . . ?
N2 C14 Yb1 63.8(3) . . ?
N1 C14 H14A 112.4 . . ?
N2 C14 H14A 112.4 . . ?
Yb1 C14 H14A 76.2 . . ?
N1 C14 H14B 112.4 . . ?
N2 C14 H14B 112.4 . . ?
Yb1 C14 H14B 173.8 . . ?
H14A C14 H14B 110.0 . . ?
N1 C15 C16 101.7(4) . . ?
N1 C15 H15A 111.4 . . ?
C16 C15 H15A 111.4 . . ?
N1 C15 H15B 111.4 . . ?
C16 C15 H15B 111.4 . . ?
H15A C15 H15B 109.3 . . ?
N2 C16 C15 103.4(4) . . ?
N2 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
N2 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.0 . . ?
N2 C17 C12 115.7(5) . . ?
N2 C17 H17A 108.4 . . ?
C12 C17 H17A 108.4 . . ?
N2 C17 H17B 108.4 . . ?
C12 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 C21 106.6(5) . . ?
C19 C18 C2 112.8(5) . . ?
C21 C18 C2 110.3(5) . . ?
C19 C18 C20 107.5(5) . . ?
C21 C18 C20 111.2(5) . . ?
C2 C18 C20 108.4(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C22 C23 109.3(6) . . ?
C25 C22 C24 107.4(6) . . ?
C23 C22 C24 108.9(6) . . ?
C25 C22 C4 112.4(5) . . ?
C23 C22 C4 107.8(5) . . ?
C24 C22 C4 111.1(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C29 111.0(5) . . ?
C28 C26 C27 107.0(5) . . ?
C29 C26 C27 106.7(5) . . ?
C28 C26 C8 108.4(5) . . ?
C29 C26 C8 111.6(5) . . ?
C27 C26 C8 112.1(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31' 134.7(13) . . ?
C32 C30 C10 109.0(7) . . ?
C31' C30 C10 109.9(11) . . ?
C32 C30 C33 108.3(9) . . ?
C31' C30 C33 77.6(13) . . ?
C10 C30 C33 111.6(7) . . ?
C32 C30 C31 109.7(9) . . ?
C31' C30 C31 33.6(11) . . ?
C10 C30 C31 110.2(7) . . ?
C33 C30 C31 108.0(9) . . ?
C32 C30 C32' 41.5(11) . . ?
C31' C30 C32' 102.0(16) . . ?
C10 C30 C32' 110.8(12) . . ?
C33 C30 C32' 134.7(13) . . ?
C31 C30 C32' 70.6(13) . . ?
C32 C30 C33' 58.9(11) . . ?
C31' C30 C33' 122.6(15) . . ?
C10 C30 C33' 112.5(11) . . ?
C33 C30 C33' 51.8(11) . . ?
C31 C30 C33' 137.2(12) . . ?
C32' C30 C33' 97.2(16) . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 C40 C41 104.9(6) . . ?
O3 C40 H40A 110.8 . . ?
C41 C40 H40A 110.8 . . ?
O3 C40 H40B 110.8 . . ?
C41 C40 H40B 110.8 . . ?
H40A C40 H40B 108.8 . . ?
C42 C41 C40 105.4(7) . . ?
C42 C41 H41A 110.7 . . ?
C40 C41 H41A 110.7 . . ?
C42 C41 H41B 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C41 C42 C43 104.6(7) . . ?
C41 C42 H42A 110.8 . . ?
C43 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
C43 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
O3 C43 C42 107.0(6) . . ?
O3 C43 H43A 110.3 . . ?
C42 C43 H43A 110.3 . . ?
O3 C43 H43B 110.3 . . ?
C42 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
C49 C44 C45 121.3(11) . . ?
C49 C44 C50 121.8(10) . . ?
C45 C44 C50 116.9(11) . . ?
C44 C45 C46 115.9(13) . . ?
C44 C45 H45 122.1 . . ?
C46 C45 H45 122.1 . . ?
C47 C46 C45 119.4(16) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C48 C47 C46 127.3(15) . . ?
C48 C47 H47 116.3 . . ?
C46 C47 H47 116.3 . . ?
C47 C48 C49 111.3(13) . . ?
C47 C48 H48 124.4 . . ?
C49 C48 H48 124.4 . . ?
C44 C49 C48 124.8(12) . . ?
C44 C49 H49 117.6 . . ?
C48 C49 H49 117.6 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O2 2.125(4) . ?
Yb1 O1 2.135(4) . ?
Yb1 N3 2.245(5) . ?
Yb1 O3 2.391(4) . ?
Yb1 N2 2.499(4) . ?
Yb1 N1 2.507(4) . ?
Yb1 C14 2.771(6) . ?
Yb1 Si1 3.3808(18) . ?
Yb1 Si2 3.5025(19) . ?
Si1 N3 1.716(5) . ?
Si1 C34 1.863(8) . ?
Si1 C35 1.869(8) . ?
Si1 C36 1.875(8) . ?
Si2 N3 1.726(5) . ?
Si2 C38 1.873(8) . ?
Si2 C39 1.876(7) . ?
Si2 C37 1.895(8) . ?
O1 C1 1.344(6) . ?
O2 C7 1.335(6) . ?
O3 C43 1.438(8) . ?
O3 C40 1.445(8) . ?
N1 C13 1.454(7) . ?
N1 C14 1.457(7) . ?
N1 C15 1.496(7) . ?
N2 C17 1.459(7) . ?
N2 C14 1.465(7) . ?
N2 C16 1.477(7) . ?
C1 C6 1.416(7) . ?
C1 C2 1.425(8) . ?
C2 C3 1.397(8) . ?
C2 C18 1.533(8) . ?
C3 C4 1.391(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.387(8) . ?
C4 C22 1.536(8) . ?
C5 C6 1.385(8) . ?
C5 H5 0.9400 . ?
C6 C13 1.514(8) . ?
C7 C12 1.408(8) . ?
C7 C8 1.429(8) . ?
C8 C9 1.387(8) . ?
C8 C26 1.541(8) . ?
C9 C10 1.399(8) . ?
C9 H9 0.9400 . ?
C10 C11 1.387(8) . ?
C10 C30 1.537(8) . ?
C11 C12 1.381(8) . ?
C11 H11 0.9400 . ?
C12 C17 1.506(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.533(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.523(9) . ?
C18 C21 1.530(8) . ?
C18 C20 1.537(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C25 1.521(9) . ?
C22 C23 1.524(9) . ?
C22 C24 1.526(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C28 1.525(9) . ?
C26 C29 1.526(8) . ?
C26 C27 1.536(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C32 1.525(16) . ?
C30 C31' 1.53(3) . ?
C30 C33 1.537(12) . ?
C30 C31 1.539(15) . ?
C30 C32' 1.543(17) . ?
C30 C33' 1.55(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 C41 1.496(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 C42 1.443(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C43 1.492(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 C49 1.369(13) . ?
C44 C45 1.393(15) . ?
C44 C50 1.475(13) . ?
C45 C46 1.411(17) . ?
C45 H45 0.9400 . ?
C46 C47 1.376(17) . ?
C46 H46 0.9400 . ?
C47 C48 1.365(13) . ?
C47 H47 0.9400 . ?
C48 C49 1.415(13) . ?
C48 H48 0.9400 . ?
C49 H49 0.9400 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
